REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GHRIPEETIE AIRRGVDIVD VIGEYVQLKR QGRNYFGLCP FHGEKTPSFS DATA SEQUENCE VSPEKQIFHC FGCGAGGNAF TFLMDIEGIP FVEAAKRLAA KAGVDLSVYE DATA SEQUENCE LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 44.926 45.100 -0.291 0.000 0.502 3 H N 0.451 119.382 119.070 -0.233 0.000 1.452 3 H HA -0.317 4.239 4.556 -0.000 0.000 0.090 3 H C 1.675 176.960 175.328 -0.070 0.000 2.938 3 H CA 1.730 57.705 56.048 -0.122 0.000 1.901 3 H CB -0.823 28.876 29.762 -0.106 0.000 2.257 3 H HN 0.362 nan 8.280 nan 0.000 0.961 4 R N 0.217 120.316 120.500 -0.668 0.000 2.371 4 R HA 0.050 4.390 4.340 0.000 0.000 0.226 4 R C 0.216 176.290 176.300 -0.377 0.000 1.132 4 R CA 1.418 57.113 56.100 -0.676 0.000 1.027 4 R CB -0.412 29.281 30.300 -1.012 0.000 0.848 4 R HN 0.289 nan 8.270 nan 0.000 0.479 5 I N 1.881 122.378 120.570 -0.122 0.000 2.377 5 I HA 0.252 4.422 4.170 0.000 0.000 0.293 5 I C -2.186 173.816 176.117 -0.192 0.000 0.987 5 I CA -2.949 58.247 61.300 -0.173 0.000 1.185 5 I CB 1.673 39.725 38.000 0.087 0.000 1.341 5 I HN -0.274 nan 8.210 nan 0.000 0.455 6 P HA 0.057 nan 4.420 nan 0.000 0.269 6 P C 0.314 177.555 177.300 -0.097 0.000 1.215 6 P CA -0.139 62.851 63.100 -0.184 0.000 0.780 6 P CB 0.690 32.292 31.700 -0.163 0.000 0.898 7 E N 1.623 121.793 120.200 -0.051 0.000 2.118 7 E HA -0.232 4.118 4.350 0.000 0.000 0.195 7 E C 1.565 178.165 176.600 -0.000 0.000 0.992 7 E CA 1.336 57.723 56.400 -0.023 0.000 0.804 7 E CB -0.247 29.441 29.700 -0.020 0.000 0.741 7 E HN 0.658 nan 8.360 nan 0.000 0.458 8 E N 0.399 120.600 120.200 0.001 0.000 2.204 8 E HA -0.115 4.235 4.350 0.000 0.000 0.194 8 E C 1.511 178.133 176.600 0.036 0.000 0.989 8 E CA 1.175 57.589 56.400 0.023 0.000 0.824 8 E CB 0.183 29.900 29.700 0.030 0.000 0.756 8 E HN 0.123 nan 8.360 nan 0.000 0.477 9 T N 0.786 115.348 114.554 0.014 0.000 2.896 9 T HA -0.014 4.336 4.350 0.000 0.000 0.263 9 T C 1.856 176.598 174.700 0.070 0.000 1.050 9 T CA 0.684 62.803 62.100 0.032 0.000 1.140 9 T CB -0.038 68.786 68.868 -0.072 0.000 0.877 9 T HN 0.157 nan 8.240 nan 0.000 0.457 10 I N 1.526 122.135 120.570 0.065 0.000 2.252 10 I HA -0.157 4.013 4.170 0.000 0.000 0.245 10 I C 2.850 179.061 176.117 0.157 0.000 1.102 10 I CA 1.346 62.731 61.300 0.143 0.000 1.385 10 I CB -0.340 37.721 38.000 0.101 0.000 1.064 10 I HN 0.392 nan 8.210 nan 0.000 0.414 11 E N 1.946 122.207 120.200 0.102 0.000 2.150 11 E HA -0.227 4.123 4.350 0.000 0.000 0.193 11 E C 2.151 178.803 176.600 0.088 0.000 0.985 11 E CA 1.321 57.777 56.400 0.094 0.000 0.814 11 E CB -0.075 29.663 29.700 0.062 0.000 0.752 11 E HN 0.461 nan 8.360 nan 0.000 0.466 12 A N 1.385 124.255 122.820 0.083 0.000 1.930 12 A HA -0.063 4.257 4.320 0.000 0.000 0.217 12 A C 2.196 179.826 177.584 0.077 0.000 1.175 12 A CA 1.082 53.163 52.037 0.073 0.000 0.627 12 A CB -0.484 18.561 19.000 0.075 0.000 0.815 12 A HN 0.318 nan 8.150 nan 0.000 0.443 13 I N -0.005 120.628 120.570 0.105 0.000 2.142 13 I HA -0.304 3.866 4.170 0.000 0.000 0.240 13 I C 2.722 178.874 176.117 0.058 0.000 1.078 13 I CA 1.906 63.261 61.300 0.092 0.000 1.343 13 I CB -0.326 37.769 38.000 0.157 0.000 1.046 13 I HN 0.479 nan 8.210 nan 0.000 0.405 14 R N 1.689 122.257 120.500 0.113 0.000 2.091 14 R HA -0.204 4.136 4.340 0.000 0.000 0.238 14 R C 2.242 178.568 176.300 0.043 0.000 1.136 14 R CA 1.765 57.913 56.100 0.080 0.000 0.959 14 R CB -0.926 29.474 30.300 0.167 0.000 0.856 14 R HN 0.272 nan 8.270 nan 0.000 0.437 15 R N 0.361 120.890 120.500 0.048 0.000 2.115 15 R HA -0.023 4.317 4.340 0.000 0.000 0.230 15 R C 1.872 178.183 176.300 0.018 0.000 1.111 15 R CA 1.644 57.764 56.100 0.033 0.000 0.976 15 R CB -0.673 29.649 30.300 0.037 0.000 0.870 15 R HN 0.497 nan 8.270 nan 0.000 0.445 16 G N 0.790 109.601 108.800 0.018 0.000 2.920 16 G HA2 0.101 4.061 3.960 0.000 0.000 0.208 16 G HA3 0.101 4.061 3.960 0.000 0.000 0.208 16 G C 0.223 175.115 174.900 -0.013 0.000 1.159 16 G CA 0.506 45.610 45.100 0.007 0.000 0.784 16 G HN 0.244 nan 8.290 nan 0.000 0.535 17 V N -2.876 117.022 119.914 -0.027 0.000 3.001 17 V HA 0.706 4.826 4.120 0.000 0.000 0.314 17 V C -1.757 174.310 176.094 -0.045 0.000 1.099 17 V CA -1.545 60.725 62.300 -0.049 0.000 0.989 17 V CB 2.453 34.225 31.823 -0.086 0.000 1.040 17 V HN -0.080 nan 8.190 nan 0.000 0.434 18 D N 1.875 122.240 120.400 -0.057 0.000 2.344 18 D HA 0.385 5.025 4.640 0.000 0.000 0.239 18 D C 0.718 176.964 176.300 -0.089 0.000 1.064 18 D CA -0.533 53.431 54.000 -0.060 0.000 0.829 18 D CB 1.785 42.549 40.800 -0.059 0.000 1.129 18 D HN 0.683 nan 8.370 nan 0.000 0.506 19 I N 3.619 124.137 120.570 -0.086 0.000 2.567 19 I HA -0.216 3.954 4.170 0.000 0.000 0.257 19 I C 1.448 177.449 176.117 -0.193 0.000 1.184 19 I CA 0.697 61.921 61.300 -0.127 0.000 1.451 19 I CB 0.422 38.380 38.000 -0.069 0.000 1.089 19 I HN 0.304 nan 8.210 nan 0.000 0.441 20 V N 0.921 120.716 119.914 -0.198 0.000 2.307 20 V HA -0.324 3.796 4.120 0.000 0.000 0.245 20 V C 2.145 178.068 176.094 -0.284 0.000 1.045 20 V CA 2.435 64.544 62.300 -0.318 0.000 1.024 20 V CB -0.668 30.888 31.823 -0.445 0.000 0.651 20 V HN 0.545 nan 8.190 nan 0.000 0.449 21 D N -0.140 120.138 120.400 -0.204 0.000 2.097 21 D HA -0.160 4.480 4.640 0.000 0.000 0.195 21 D C 2.014 178.240 176.300 -0.123 0.000 0.989 21 D CA 1.644 55.554 54.000 -0.150 0.000 0.827 21 D CB -0.075 40.663 40.800 -0.105 0.000 0.966 21 D HN 0.180 nan 8.370 nan 0.000 0.456 22 V N 0.730 120.573 119.914 -0.118 0.000 2.255 22 V HA -0.252 3.868 4.120 0.000 0.000 0.247 22 V C 2.581 178.640 176.094 -0.057 0.000 1.051 22 V CA 1.702 63.964 62.300 -0.063 0.000 1.018 22 V CB -0.530 31.244 31.823 -0.082 0.000 0.641 22 V HN 0.358 nan 8.190 nan 0.000 0.445 23 I N 0.801 121.179 120.570 -0.321 0.000 2.394 23 I HA -0.122 4.048 4.170 0.000 0.000 0.251 23 I C 2.483 178.511 176.117 -0.149 0.000 1.136 23 I CA 1.427 62.436 61.300 -0.485 0.000 1.425 23 I CB -0.873 36.674 38.000 -0.754 0.000 1.079 23 I HN 0.436 nan 8.210 nan 0.000 0.425 24 G N 0.345 109.050 108.800 -0.158 0.000 2.586 24 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 24 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 24 G C 1.373 176.212 174.900 -0.102 0.000 1.128 24 G CA 0.291 45.314 45.100 -0.127 0.000 0.774 24 G HN 0.455 nan 8.290 nan 0.000 0.543 25 E N -1.220 118.926 120.200 -0.090 0.000 2.481 25 E HA 0.054 4.404 4.350 0.000 0.000 0.195 25 E C 0.814 177.142 176.600 -0.454 0.000 1.047 25 E CA 0.346 56.597 56.400 -0.249 0.000 0.867 25 E CB 0.139 29.676 29.700 -0.271 0.000 0.858 25 E HN 0.694 nan 8.360 nan 0.000 0.513 26 Y N -1.305 118.957 120.300 -0.064 0.000 2.494 26 Y HA 0.177 4.727 4.550 0.000 0.000 0.271 26 Y C 0.292 176.105 175.900 -0.144 0.000 1.113 26 Y CA -0.175 57.882 58.100 -0.072 0.000 1.240 26 Y CB 1.365 39.846 38.460 0.035 0.000 1.268 26 Y HN -0.254 nan 8.280 nan 0.000 0.510 27 V N 1.238 121.135 119.914 -0.028 0.000 2.588 27 V HA 0.281 4.401 4.120 0.000 0.000 0.304 27 V C -0.636 175.396 176.094 -0.103 0.000 1.042 27 V CA -1.175 61.038 62.300 -0.144 0.000 0.877 27 V CB 1.950 33.586 31.823 -0.311 0.000 0.996 27 V HN 0.052 nan 8.190 nan 0.000 0.425 28 Q N 4.034 123.784 119.800 -0.083 0.000 2.307 28 Q HA 0.541 4.881 4.340 0.000 0.000 0.259 28 Q C -1.356 174.652 176.000 0.013 0.000 0.998 28 Q CA -0.086 55.696 55.803 -0.034 0.000 0.923 28 Q CB 0.711 29.436 28.738 -0.022 0.000 1.196 28 Q HN 0.676 nan 8.270 nan 0.000 0.416 29 L N 4.630 125.877 121.223 0.039 0.000 2.331 29 L HA 0.583 4.923 4.340 0.000 0.000 0.275 29 L C -0.533 176.475 176.870 0.231 0.000 1.022 29 L CA -0.855 54.070 54.840 0.142 0.000 0.812 29 L CB 1.631 43.745 42.059 0.092 0.000 1.257 29 L HN 0.622 nan 8.230 nan 0.000 0.435 30 K N 1.892 122.469 120.400 0.296 0.000 2.471 30 K HA 0.537 4.857 4.320 0.000 0.000 0.252 30 K C -0.984 175.742 176.600 0.209 0.000 0.938 30 K CA -1.072 55.365 56.287 0.249 0.000 0.796 30 K CB 2.484 35.082 32.500 0.162 0.000 1.161 30 K HN 0.318 nan 8.250 nan 0.000 0.425 31 R N 1.910 122.410 120.500 -0.000 0.000 2.570 31 R HA -0.040 4.300 4.340 0.000 0.000 0.277 31 R C -0.590 175.682 176.300 -0.047 0.000 1.039 31 R CA 0.499 56.394 56.100 -0.342 0.000 1.065 31 R CB 0.545 30.563 30.300 -0.470 0.000 0.964 31 R HN 0.722 nan 8.270 nan 0.000 0.428 32 Q N 4.004 123.841 119.800 0.061 0.000 2.414 32 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 32 Q C 0.081 176.145 176.000 0.108 0.000 0.974 32 Q CA 0.219 56.099 55.803 0.128 0.000 0.723 32 Q CB 1.255 30.091 28.738 0.163 0.000 1.281 32 Q HN 0.925 nan 8.270 nan 0.000 0.470 33 G N 4.866 113.675 108.800 0.016 0.000 2.602 33 G HA2 -0.434 3.526 3.960 0.000 0.000 0.310 33 G HA3 -0.434 3.526 3.960 0.000 0.000 0.310 33 G C 0.330 175.217 174.900 -0.023 0.000 1.183 33 G CA 0.627 45.732 45.100 0.008 0.000 0.979 33 G HN 0.738 nan 8.290 nan 0.000 0.545 34 R N 1.057 121.566 120.500 0.014 0.000 2.359 34 R HA 0.410 4.750 4.340 0.000 0.000 0.231 34 R C 0.410 176.691 176.300 -0.032 0.000 0.913 34 R CA 0.143 56.235 56.100 -0.014 0.000 1.075 34 R CB 0.059 30.367 30.300 0.014 0.000 1.087 34 R HN 0.348 nan 8.270 nan 0.000 0.515 35 N N 0.250 118.927 118.700 -0.038 0.000 2.453 35 N HA 0.309 5.049 4.740 0.000 0.000 0.290 35 N C -1.422 173.909 175.510 -0.298 0.000 1.250 35 N CA -0.656 52.315 53.050 -0.132 0.000 0.815 35 N CB 1.215 39.599 38.487 -0.171 0.000 1.381 35 N HN -0.076 nan 8.380 nan 0.000 0.510 36 Y N -0.039 120.047 120.300 -0.357 0.000 2.429 36 Y HA 0.541 5.091 4.550 -0.000 0.000 0.342 36 Y C -0.557 175.036 175.900 -0.511 0.000 1.004 36 Y CA -0.535 57.433 58.100 -0.219 0.000 1.075 36 Y CB 1.251 39.661 38.460 -0.084 0.000 1.214 36 Y HN 0.328 nan 8.280 nan 0.000 0.455 37 F N 0.534 120.641 119.950 0.263 0.000 2.577 37 F HA 0.872 5.399 4.527 -0.000 0.000 0.318 37 F C 0.488 176.417 175.800 0.215 0.000 1.065 37 F CA -0.785 57.357 58.000 0.236 0.000 0.929 37 F CB 2.481 41.581 39.000 0.165 0.000 1.237 37 F HN 0.566 nan 8.300 nan 0.000 0.468 38 G N 0.628 109.674 108.800 0.410 0.000 2.489 38 G HA2 0.494 4.454 3.960 0.000 0.000 0.305 38 G HA3 0.494 4.454 3.960 0.000 0.000 0.305 38 G C -2.005 172.984 174.900 0.149 0.000 1.311 38 G CA -1.039 44.189 45.100 0.213 0.000 0.813 38 G HN 0.569 nan 8.290 nan 0.000 0.480 39 L N 0.230 121.458 121.223 0.009 0.000 2.397 39 L HA 0.358 4.698 4.340 0.000 0.000 0.271 39 L C 0.854 177.615 176.870 -0.182 0.000 1.148 39 L CA -0.615 54.194 54.840 -0.052 0.000 0.825 39 L CB 1.311 43.319 42.059 -0.086 0.000 1.117 39 L HN 0.564 nan 8.230 nan 0.000 0.456 40 C N 5.616 124.851 119.300 -0.107 0.000 2.629 40 C HA 0.207 4.667 4.460 0.000 0.000 0.410 40 C C -0.511 174.329 174.990 -0.249 0.000 1.339 40 C CA -1.118 57.853 59.018 -0.079 0.000 1.810 40 C CB -0.083 27.810 27.740 0.254 0.000 2.549 40 C HN 0.653 nan 8.230 nan 0.000 0.589 41 P HA 0.081 nan 4.420 nan 0.000 0.255 41 P C 0.748 177.765 177.300 -0.471 0.000 1.248 41 P CA 0.807 63.630 63.100 -0.462 0.000 0.807 41 P CB 0.017 31.340 31.700 -0.628 0.000 1.150 42 F N -0.158 119.793 119.950 0.002 0.000 2.505 42 F HA 0.133 4.660 4.527 0.000 0.000 0.289 42 F C 1.703 177.566 175.800 0.106 0.000 1.101 42 F CA 0.312 58.350 58.000 0.064 0.000 1.446 42 F CB -0.240 38.855 39.000 0.159 0.000 1.123 42 F HN 0.047 nan 8.300 nan 0.000 0.564 43 H N -1.159 118.017 119.070 0.177 0.000 2.895 43 H HA 0.560 5.116 4.556 0.000 0.000 0.373 43 H C -0.515 174.846 175.328 0.055 0.000 1.174 43 H CA -0.855 55.259 56.048 0.110 0.000 1.144 43 H CB 1.654 31.487 29.762 0.118 0.000 1.793 43 H HN 0.044 nan 8.280 nan 0.000 0.551 44 G N 1.872 110.585 108.800 -0.145 0.000 2.338 44 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 44 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 44 G C -0.728 174.064 174.900 -0.181 0.000 1.132 44 G CA -0.344 44.651 45.100 -0.175 0.000 0.922 44 G HN 0.676 nan 8.290 nan 0.000 0.427 45 E N 1.557 121.611 120.200 -0.244 0.000 2.363 45 E HA 0.154 4.504 4.350 0.000 0.000 0.281 45 E C 0.383 176.941 176.600 -0.070 0.000 0.953 45 E CA -0.731 55.612 56.400 -0.094 0.000 0.778 45 E CB 2.238 31.914 29.700 -0.041 0.000 1.220 45 E HN 0.406 nan 8.360 nan 0.000 0.431 46 K N 0.622 121.015 120.400 -0.013 0.000 2.148 46 K HA -0.012 4.308 4.320 0.000 0.000 0.204 46 K C 0.647 177.252 176.600 0.007 0.000 1.050 46 K CA 1.340 57.623 56.287 -0.006 0.000 0.942 46 K CB 0.119 32.626 32.500 0.012 0.000 0.724 46 K HN 0.533 nan 8.250 nan 0.000 0.446 47 T N 1.091 115.664 114.554 0.032 0.000 2.909 47 T HA 0.333 4.683 4.350 0.000 0.000 0.286 47 T C -2.536 172.196 174.700 0.053 0.000 1.002 47 T CA -2.074 60.060 62.100 0.056 0.000 1.074 47 T CB 1.444 70.369 68.868 0.095 0.000 0.984 47 T HN -0.008 nan 8.240 nan 0.000 0.495 48 P HA 0.170 nan 4.420 nan 0.000 0.267 48 P C 0.172 177.516 177.300 0.074 0.000 1.205 48 P CA -0.311 62.843 63.100 0.091 0.000 0.765 48 P CB 0.924 32.700 31.700 0.128 0.000 0.828 49 S N 1.790 117.482 115.700 -0.013 0.000 2.911 49 S HA 0.206 4.676 4.470 0.000 0.000 0.261 49 S C -0.260 174.205 174.600 -0.225 0.000 1.021 49 S CA -0.459 57.444 58.200 -0.495 0.000 1.222 49 S CB -0.408 62.317 63.200 -0.791 0.000 1.171 49 S HN 0.314 nan 8.310 nan 0.000 0.669 50 F N 2.575 122.526 119.950 0.001 0.000 2.436 50 F HA 0.777 5.303 4.527 -0.000 0.000 0.340 50 F C -0.188 175.709 175.800 0.162 0.000 1.113 50 F CA -0.329 57.734 58.000 0.105 0.000 1.022 50 F CB 1.903 40.976 39.000 0.123 0.000 1.128 50 F HN 0.133 nan 8.300 nan 0.000 0.466 51 S N 4.116 119.751 115.700 -0.108 0.000 2.568 51 S HA 0.866 5.336 4.470 0.000 0.000 0.293 51 S C -1.697 172.736 174.600 -0.277 0.000 1.089 51 S CA -0.552 57.483 58.200 -0.274 0.000 0.945 51 S CB 1.560 64.686 63.200 -0.124 0.000 1.077 51 S HN 0.474 nan 8.310 nan 0.000 0.485 52 V N 2.790 122.564 119.914 -0.234 0.000 2.531 52 V HA 0.580 4.700 4.120 0.000 0.000 0.301 52 V C -0.173 175.900 176.094 -0.036 0.000 1.034 52 V CA -0.785 61.469 62.300 -0.077 0.000 0.865 52 V CB 1.714 33.524 31.823 -0.023 0.000 0.995 52 V HN 0.817 nan 8.190 nan 0.000 0.424 53 S N 5.905 121.601 115.700 -0.006 0.000 2.422 53 S HA 0.472 4.942 4.470 0.000 0.000 0.308 53 S C -1.507 173.121 174.600 0.046 0.000 1.097 53 S CA -1.486 56.724 58.200 0.017 0.000 1.099 53 S CB 1.603 64.806 63.200 0.005 0.000 0.976 53 S HN 0.563 nan 8.310 nan 0.000 0.471 54 P HA -0.096 nan 4.420 nan 0.000 0.216 54 P C 1.255 178.583 177.300 0.048 0.000 1.153 54 P CA 0.860 64.010 63.100 0.082 0.000 0.848 54 P CB 0.152 31.939 31.700 0.144 0.000 0.787 55 E N 0.433 120.658 120.200 0.042 0.000 2.047 55 E HA -0.177 4.173 4.350 0.000 0.000 0.191 55 E C 1.650 178.263 176.600 0.023 0.000 0.987 55 E CA 1.166 57.583 56.400 0.029 0.000 0.799 55 E CB -0.118 29.596 29.700 0.024 0.000 0.752 55 E HN 0.133 nan 8.360 nan 0.000 0.449 56 K N -0.257 120.155 120.400 0.019 0.000 2.400 56 K HA 0.006 4.326 4.320 0.000 0.000 0.194 56 K C -0.004 176.609 176.600 0.021 0.000 1.033 56 K CA 0.139 56.435 56.287 0.015 0.000 1.021 56 K CB 0.460 32.962 32.500 0.004 0.000 0.808 56 K HN 0.089 nan 8.250 nan 0.000 0.505 57 Q N 0.287 120.102 119.800 0.025 0.000 2.460 57 Q HA -0.182 4.158 4.340 0.000 0.000 0.311 57 Q C -0.450 175.580 176.000 0.049 0.000 1.396 57 Q CA 1.109 56.930 55.803 0.030 0.000 0.838 57 Q CB -2.178 26.577 28.738 0.029 0.000 1.140 57 Q HN 0.587 nan 8.270 nan 0.000 0.415 58 I N -3.623 116.976 120.570 0.048 0.000 3.191 58 I HA 0.863 5.033 4.170 0.000 0.000 0.313 58 I C -0.212 175.965 176.117 0.102 0.000 1.193 58 I CA -1.540 59.801 61.300 0.067 0.000 0.968 58 I CB 2.105 40.099 38.000 -0.009 0.000 1.262 58 I HN -0.032 nan 8.210 nan 0.000 0.456 59 F N -0.342 119.563 119.950 -0.076 0.000 2.664 59 F HA 0.765 5.292 4.527 0.000 0.000 0.329 59 F C -0.833 174.895 175.800 -0.120 0.000 1.090 59 F CA -0.580 57.303 58.000 -0.196 0.000 0.978 59 F CB 1.655 40.451 39.000 -0.340 0.000 1.378 59 F HN 0.789 nan 8.300 nan 0.000 0.495 60 H N 0.076 118.931 119.070 -0.358 0.000 3.112 60 H HA 0.401 4.957 4.556 -0.000 0.000 0.347 60 H C -2.036 173.171 175.328 -0.203 0.000 1.188 60 H CA -0.787 55.056 56.048 -0.341 0.000 1.240 60 H CB 2.185 31.843 29.762 -0.174 0.000 1.920 60 H HN 1.171 nan 8.280 nan 0.000 0.535 61 C N 6.782 125.662 119.300 -0.699 0.000 2.340 61 C HA 0.343 4.803 4.460 0.000 0.000 0.323 61 C C 1.107 175.748 174.990 -0.581 0.000 1.260 61 C CA -0.669 58.128 59.018 -0.367 0.000 1.464 61 C CB -1.446 26.349 27.740 0.091 0.000 2.156 61 C HN 0.678 nan 8.230 nan 0.000 0.476 62 F N 2.989 122.840 119.950 -0.166 0.000 2.710 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.298 62 F C 1.552 177.327 175.800 -0.040 0.000 1.137 62 F CA 0.597 58.576 58.000 -0.036 0.000 1.444 62 F CB -0.779 38.313 39.000 0.152 0.000 1.111 62 F HN 0.572 nan 8.300 nan 0.000 0.580 63 G N -0.239 108.485 108.800 -0.126 0.000 2.880 63 G HA2 0.000 3.960 3.960 0.000 0.000 0.209 63 G HA3 0.000 3.960 3.960 0.000 0.000 0.209 63 G C 1.000 175.533 174.900 -0.611 0.000 1.157 63 G CA 0.768 45.740 45.100 -0.213 0.000 0.779 63 G HN 0.672 nan 8.290 nan 0.000 0.539 64 C N -4.181 114.880 119.300 -0.399 0.000 4.095 64 C HA 0.599 5.059 4.460 0.000 0.000 0.327 64 C C 1.863 176.771 174.990 -0.138 0.000 1.811 64 C CA 0.167 59.014 59.018 -0.285 0.000 1.785 64 C CB 0.131 27.747 27.740 -0.206 0.000 3.120 64 C HN 1.189 nan 8.230 nan 0.000 0.621 65 G N 1.696 110.399 108.800 -0.162 0.000 2.205 65 G HA2 0.077 4.037 3.960 0.000 0.000 0.261 65 G HA3 0.077 4.037 3.960 0.000 0.000 0.261 65 G C 0.499 175.286 174.900 -0.189 0.000 0.980 65 G CA 0.425 45.440 45.100 -0.142 0.000 0.632 65 G HN 1.926 nan 8.290 nan 0.000 0.533 66 A N -0.034 122.684 122.820 -0.169 0.000 2.507 66 A HA 0.708 5.028 4.320 0.000 0.000 0.235 66 A C 1.159 178.506 177.584 -0.395 0.000 1.070 66 A CA 1.581 53.490 52.037 -0.214 0.000 0.768 66 A CB 0.439 19.368 19.000 -0.119 0.000 1.011 66 A HN 2.350 nan 8.150 nan 0.000 0.502 67 G N -1.308 107.073 108.800 -0.699 0.000 2.322 67 G HA2 0.750 4.710 3.960 0.000 0.000 0.295 67 G HA3 0.750 4.710 3.960 0.000 0.000 0.295 67 G C -0.072 174.278 174.900 -0.916 0.000 1.369 67 G CA 0.596 44.896 45.100 -1.334 0.000 0.821 67 G HN 2.697 nan 8.290 nan 0.000 0.536 68 G N -0.191 108.169 108.800 -0.733 0.000 2.337 68 G HA2 0.432 4.392 3.960 0.000 0.000 0.197 68 G HA3 0.432 4.392 3.960 0.000 0.000 0.197 68 G C -0.168 174.754 174.900 0.035 0.000 1.238 68 G CA 0.750 45.722 45.100 -0.212 0.000 1.119 68 G HN 2.167 nan 8.290 nan 0.000 0.514 69 N N 0.169 118.973 118.700 0.173 0.000 2.495 69 N HA 0.688 5.428 4.740 0.000 0.000 0.294 69 N C 1.685 177.391 175.510 0.326 0.000 1.276 69 N CA 0.925 54.117 53.050 0.238 0.000 0.973 69 N CB 0.373 38.987 38.487 0.211 0.000 1.143 69 N HN 1.583 nan 8.380 nan 0.000 0.589 70 A N -0.850 122.081 122.820 0.185 0.000 2.019 70 A HA 0.021 4.341 4.320 0.000 0.000 0.219 70 A C 1.881 179.512 177.584 0.078 0.000 1.164 70 A CA 0.798 52.885 52.037 0.084 0.000 0.644 70 A CB -1.095 17.835 19.000 -0.115 0.000 0.805 70 A HN 0.569 nan 8.150 nan 0.000 0.449 71 F N 0.206 120.261 119.950 0.175 0.000 2.128 71 F HA -0.122 4.405 4.527 0.000 0.000 0.295 71 F C 2.794 178.697 175.800 0.170 0.000 1.100 71 F CA 1.823 59.910 58.000 0.146 0.000 1.260 71 F CB -0.624 38.498 39.000 0.204 0.000 1.009 71 F HN 0.132 nan 8.300 nan 0.000 0.476 72 T N 0.474 115.263 114.554 0.392 0.000 2.708 72 T HA -0.251 4.099 4.350 0.000 0.000 0.266 72 T C 1.711 176.601 174.700 0.316 0.000 1.037 72 T CA 1.585 63.863 62.100 0.296 0.000 1.146 72 T CB -0.765 68.246 68.868 0.237 0.000 0.865 72 T HN 0.220 nan 8.240 nan 0.000 0.435 73 F N 1.495 121.641 119.950 0.326 0.000 2.069 73 F HA -0.092 4.435 4.527 0.000 0.000 0.298 73 F C 2.082 177.908 175.800 0.044 0.000 1.113 73 F CA 1.328 59.434 58.000 0.177 0.000 1.214 73 F CB -0.376 38.573 39.000 -0.084 0.000 0.978 73 F HN 0.028 nan 8.300 nan 0.000 0.474 74 L N -0.368 120.871 121.223 0.027 0.000 2.046 74 L HA -0.267 4.073 4.340 0.000 0.000 0.208 74 L C 2.522 179.315 176.870 -0.128 0.000 1.077 74 L CA 1.639 56.398 54.840 -0.135 0.000 0.747 74 L CB -0.549 41.506 42.059 -0.006 0.000 0.896 74 L HN 0.322 nan 8.230 nan 0.000 0.432 75 M N -0.783 118.816 119.600 -0.002 0.000 2.117 75 M HA -0.224 4.256 4.480 0.000 0.000 0.262 75 M C 1.658 177.946 176.300 -0.020 0.000 1.065 75 M CA 1.626 56.935 55.300 0.016 0.000 1.114 75 M CB -0.384 32.274 32.600 0.098 0.000 1.361 75 M HN 0.162 nan 8.290 nan 0.000 0.408 76 D N 0.216 120.595 120.400 -0.035 0.000 2.162 76 D HA -0.047 4.593 4.640 0.000 0.000 0.203 76 D C 1.750 178.085 176.300 0.058 0.000 0.967 76 D CA 0.935 54.929 54.000 -0.011 0.000 0.840 76 D CB -0.090 40.639 40.800 -0.118 0.000 0.972 76 D HN 0.231 nan 8.370 nan 0.000 0.482 77 I N 0.935 121.415 120.570 -0.149 0.000 2.353 77 I HA -0.136 4.034 4.170 0.000 0.000 0.248 77 I C 1.639 177.609 176.117 -0.246 0.000 1.119 77 I CA 1.431 62.511 61.300 -0.368 0.000 1.417 77 I CB 0.172 37.498 38.000 -1.124 0.000 1.078 77 I HN -0.107 nan 8.210 nan 0.000 0.421 78 E N -0.263 119.823 120.200 -0.190 0.000 2.476 78 E HA 0.198 4.548 4.350 0.000 0.000 0.199 78 E C 0.999 177.581 176.600 -0.031 0.000 1.021 78 E CA 0.510 56.864 56.400 -0.077 0.000 0.907 78 E CB 0.310 29.983 29.700 -0.046 0.000 0.974 78 E HN 0.501 nan 8.360 nan 0.000 0.489 79 G N 2.906 111.692 108.800 -0.024 0.000 2.272 79 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 79 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 79 G C 0.194 175.098 174.900 0.007 0.000 1.067 79 G CA 0.766 45.867 45.100 0.001 0.000 0.902 79 G HN 0.375 nan 8.290 nan 0.000 0.500 80 I N -2.465 118.109 120.570 0.007 0.000 2.648 80 I HA 0.858 5.028 4.170 0.000 0.000 0.304 80 I C -1.797 174.340 176.117 0.033 0.000 1.009 80 I CA -3.157 58.152 61.300 0.016 0.000 1.114 80 I CB 2.120 40.125 38.000 0.008 0.000 1.293 80 I HN -0.037 nan 8.210 nan 0.000 0.449 81 P HA 0.106 nan 4.420 nan 0.000 0.276 81 P C 0.387 177.741 177.300 0.089 0.000 1.261 81 P CA -0.247 62.896 63.100 0.072 0.000 0.800 81 P CB 0.982 32.723 31.700 0.068 0.000 1.066 82 F N 1.346 121.274 119.950 -0.037 0.000 2.120 82 F HA -0.226 4.301 4.527 0.000 0.000 0.300 82 F C 2.198 177.945 175.800 -0.089 0.000 1.095 82 F CA 1.821 59.777 58.000 -0.074 0.000 1.249 82 F CB -0.611 38.265 39.000 -0.208 0.000 0.995 82 F HN 0.042 nan 8.300 nan 0.000 0.480 83 V N 0.443 120.331 119.914 -0.044 0.000 2.343 83 V HA -0.239 3.881 4.120 0.000 0.000 0.247 83 V C 2.278 178.327 176.094 -0.076 0.000 1.051 83 V CA 2.371 64.629 62.300 -0.069 0.000 1.036 83 V CB -0.400 31.511 31.823 0.147 0.000 0.654 83 V HN 0.340 nan 8.190 nan 0.000 0.451 84 E N 0.542 120.720 120.200 -0.036 0.000 2.072 84 E HA -0.089 4.261 4.350 0.000 0.000 0.191 84 E C 2.330 178.895 176.600 -0.058 0.000 0.985 84 E CA 1.545 57.932 56.400 -0.022 0.000 0.801 84 E CB -0.848 28.854 29.700 0.004 0.000 0.750 84 E HN 0.696 nan 8.360 nan 0.000 0.452 85 A N 1.515 124.280 122.820 -0.093 0.000 1.877 85 A HA -0.127 4.193 4.320 0.000 0.000 0.216 85 A C 2.429 179.937 177.584 -0.128 0.000 1.186 85 A CA 2.306 54.291 52.037 -0.086 0.000 0.620 85 A CB -0.699 18.293 19.000 -0.013 0.000 0.822 85 A HN 0.268 nan 8.150 nan 0.000 0.443 86 A N 0.704 123.383 122.820 -0.236 0.000 1.902 86 A HA -0.186 4.134 4.320 0.000 0.000 0.217 86 A C 2.042 179.606 177.584 -0.034 0.000 1.181 86 A CA 2.495 54.480 52.037 -0.087 0.000 0.623 86 A CB -0.463 18.368 19.000 -0.283 0.000 0.818 86 A HN 0.663 nan 8.150 nan 0.000 0.443 87 K N 0.088 120.469 120.400 -0.031 0.000 2.097 87 K HA -0.110 4.210 4.320 0.000 0.000 0.206 87 K C 1.809 178.407 176.600 -0.004 0.000 1.049 87 K CA 1.836 58.130 56.287 0.012 0.000 0.933 87 K CB -0.357 32.158 32.500 0.025 0.000 0.717 87 K HN 0.364 nan 8.250 nan 0.000 0.442 88 R N -0.162 120.322 120.500 -0.025 0.000 2.066 88 R HA 0.054 4.394 4.340 0.000 0.000 0.232 88 R C 2.137 178.411 176.300 -0.043 0.000 1.131 88 R CA 1.169 57.256 56.100 -0.022 0.000 0.955 88 R CB -0.537 29.755 30.300 -0.012 0.000 0.851 88 R HN 0.098 nan 8.270 nan 0.000 0.432 89 L N 0.297 121.461 121.223 -0.098 0.000 2.141 89 L HA -0.035 4.305 4.340 0.000 0.000 0.209 89 L C 2.182 179.012 176.870 -0.066 0.000 1.094 89 L CA 1.754 56.511 54.840 -0.138 0.000 0.763 89 L CB -0.963 40.894 42.059 -0.338 0.000 0.908 89 L HN 0.207 nan 8.230 nan 0.000 0.437 90 A N -0.889 121.921 122.820 -0.017 0.000 1.930 90 A HA -0.104 4.216 4.320 0.000 0.000 0.217 90 A C 2.487 180.083 177.584 0.020 0.000 1.175 90 A CA 1.553 53.606 52.037 0.027 0.000 0.627 90 A CB -0.750 18.291 19.000 0.068 0.000 0.815 90 A HN 0.384 nan 8.150 nan 0.000 0.443 91 A N -0.080 122.746 122.820 0.010 0.000 1.933 91 A HA -0.168 4.152 4.320 0.000 0.000 0.218 91 A C 2.104 179.688 177.584 -0.001 0.000 1.175 91 A CA 1.855 53.897 52.037 0.008 0.000 0.628 91 A CB -0.392 18.610 19.000 0.004 0.000 0.814 91 A HN 0.551 nan 8.150 nan 0.000 0.444 92 K N -0.423 119.969 120.400 -0.013 0.000 2.103 92 K HA 0.065 4.385 4.320 0.000 0.000 0.204 92 K C 2.074 178.665 176.600 -0.014 0.000 1.052 92 K CA 0.937 57.213 56.287 -0.019 0.000 0.945 92 K CB -0.234 32.247 32.500 -0.031 0.000 0.722 92 K HN 0.414 nan 8.250 nan 0.000 0.443 93 A N 0.554 123.368 122.820 -0.010 0.000 2.168 93 A HA 0.083 4.403 4.320 0.000 0.000 0.215 93 A C 1.467 179.060 177.584 0.016 0.000 1.152 93 A CA 1.067 53.106 52.037 0.003 0.000 0.716 93 A CB -0.529 18.479 19.000 0.013 0.000 0.794 93 A HN 0.432 nan 8.150 nan 0.000 0.465 94 G N -1.804 107.006 108.800 0.017 0.000 2.137 94 G HA2 -0.166 3.794 3.960 0.000 0.000 0.237 94 G HA3 -0.166 3.794 3.960 0.000 0.000 0.237 94 G C 0.030 174.952 174.900 0.037 0.000 1.002 94 G CA 0.178 45.291 45.100 0.022 0.000 0.702 94 G HN 0.829 nan 8.290 nan 0.000 0.515 95 V N 1.140 121.084 119.914 0.050 0.000 2.370 95 V HA 0.432 4.552 4.120 0.000 0.000 0.279 95 V C 0.083 176.230 176.094 0.089 0.000 1.029 95 V CA -0.927 61.420 62.300 0.079 0.000 0.870 95 V CB 1.783 33.663 31.823 0.095 0.000 0.984 95 V HN 0.347 nan 8.190 nan 0.000 0.451 96 D N 4.296 124.748 120.400 0.086 0.000 2.317 96 D HA 0.267 4.907 4.640 0.000 0.000 0.252 96 D C 0.429 176.801 176.300 0.120 0.000 1.174 96 D CA 0.015 54.057 54.000 0.069 0.000 0.866 96 D CB 1.593 42.406 40.800 0.021 0.000 1.127 96 D HN 0.452 nan 8.370 nan 0.000 0.467 97 L N 2.813 124.118 121.223 0.136 0.000 2.728 97 L HA 0.015 4.355 4.340 0.000 0.000 0.238 97 L C 2.189 179.126 176.870 0.113 0.000 1.143 97 L CA -0.097 54.896 54.840 0.255 0.000 0.937 97 L CB 0.135 42.358 42.059 0.275 0.000 1.225 97 L HN 0.330 nan 8.230 nan 0.000 0.507 98 S N -0.001 115.704 115.700 0.007 0.000 2.423 98 S HA -0.141 4.329 4.470 0.000 0.000 0.231 98 S C 1.845 176.389 174.600 -0.092 0.000 1.014 98 S CA 1.090 59.279 58.200 -0.018 0.000 0.965 98 S CB -0.723 62.466 63.200 -0.019 0.000 0.785 98 S HN 0.332 nan 8.310 nan 0.000 0.495 99 V N -2.198 117.567 119.914 -0.249 0.000 3.141 99 V HA 0.081 4.201 4.120 0.000 0.000 0.265 99 V C 1.691 177.551 176.094 -0.389 0.000 1.126 99 V CA 0.756 62.843 62.300 -0.354 0.000 1.141 99 V CB -1.607 29.922 31.823 -0.490 0.000 0.743 99 V HN 0.471 nan 8.190 nan 0.000 0.492 100 Y N 0.790 121.103 120.300 0.021 0.000 2.482 100 Y HA 0.379 4.929 4.550 0.000 0.000 0.270 100 Y C 1.159 177.060 175.900 0.002 0.000 1.152 100 Y CA -0.591 57.516 58.100 0.011 0.000 1.292 100 Y CB -0.582 37.892 38.460 0.024 0.000 1.070 100 Y HN 0.406 nan 8.280 nan 0.000 0.528 101 E N 0.279 120.535 120.200 0.094 0.000 2.230 101 E HA -0.231 4.119 4.350 0.000 0.000 0.206 101 E C -0.003 176.643 176.600 0.076 0.000 1.309 101 E CA 0.115 56.554 56.400 0.065 0.000 0.697 101 E CB -1.650 28.073 29.700 0.038 0.000 1.146 101 E HN 0.485 nan 8.360 nan 0.000 0.363 102 L N 0.401 121.688 121.223 0.107 0.000 2.467 102 L HA 0.251 4.591 4.340 0.000 0.000 0.193 102 L C 1.012 177.943 176.870 0.102 0.000 1.324 102 L CA 0.208 55.117 54.840 0.114 0.000 2.976 102 L CB -0.058 42.114 42.059 0.188 0.000 2.863 102 L HN 0.318 nan 8.230 nan 0.000 1.094 103 D N 0.000 120.470 120.400 0.117 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 54.058 54.000 0.097 0.000 0.868 103 D CB 0.000 40.840 40.800 0.066 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683